Exploration of selected electronic characteristics of half-sandwich organoruthenium(II) beta-diketonate complexes
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F18%3A10384689" target="_blank" >RIV/00216208:11320/18:10384689 - isvavai.cz</a>
Výsledek na webu
<a href="https://doi.org/10.1007/s00894-018-3598-7" target="_blank" >https://doi.org/10.1007/s00894-018-3598-7</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00894-018-3598-7" target="_blank" >10.1007/s00894-018-3598-7</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Exploration of selected electronic characteristics of half-sandwich organoruthenium(II) beta-diketonate complexes
Popis výsledku v původním jazyce
Based on experimental work, 12 half-sandwich organoruthenium(II) complexes with p-cymene and various substituted beta-diketonates (acac) modified by several functional groups were explored. These complexes were optimized at the B3PW91/6-31 + G(d)/PCM/UFF computational level with the Ru atom described by Stuttgart pseudopotentials. The electron density analysis was performed using the B3LYP/6-311++G(2df, 2pd)/DPCM/scaled-UAKS model. Electrostatic and averaged local ionization potential were explored and extremes on 0.001 e/a.u.(3) isodensity surfaces discussed. Natural population analysis partial charges and electron densities in bond critical point of the key Ru(II) coordination bonds were determined. There was a clear correlation between the results obtained and experimentally known anticancer descriptors.
Název v anglickém jazyce
Exploration of selected electronic characteristics of half-sandwich organoruthenium(II) beta-diketonate complexes
Popis výsledku anglicky
Based on experimental work, 12 half-sandwich organoruthenium(II) complexes with p-cymene and various substituted beta-diketonates (acac) modified by several functional groups were explored. These complexes were optimized at the B3PW91/6-31 + G(d)/PCM/UFF computational level with the Ru atom described by Stuttgart pseudopotentials. The electron density analysis was performed using the B3LYP/6-311++G(2df, 2pd)/DPCM/scaled-UAKS model. Electrostatic and averaged local ionization potential were explored and extremes on 0.001 e/a.u.(3) isodensity surfaces discussed. Natural population analysis partial charges and electron densities in bond critical point of the key Ru(II) coordination bonds were determined. There was a clear correlation between the results obtained and experimentally known anticancer descriptors.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Návaznosti výsledku
Projekt
<a href="/cs/project/GA16-06240S" target="_blank" >GA16-06240S: Struktura a dynamika organokovových komplexů v biologickém prostředí.</a><br>
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Ostatní
Rok uplatnění
2018
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Journal of Molecular Modeling
ISSN
1610-2940
e-ISSN
—
Svazek periodika
24
Číslo periodika v rámci svazku
4
Stát vydavatele periodika
DE - Spolková republika Německo
Počet stran výsledku
10
Strana od-do
—
Kód UT WoS článku
000429521400009
EID výsledku v databázi Scopus
2-s2.0-85044273748